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First-Principles Investigations of Metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) Doped Hexagonal Boron Nitride Nanosheets: Stability and Catalysis of CO Oxidation
Abstract
By means of first-principles computation, metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) doped hexagonal boron nitride nanosheets (h-BNNSs) have been systematically investigated. The strong interaction between the metal atoms and defect sites in h-BNNS, such as the boron vacancy and nitrogen edge, suggests that metal doped h-BN nanosheets (M-BNNSs) should be stable under high temperatures. The catalytic activity of Co doped h-BNNS is also investigated by using CO oxidation as a probe, and the calculated low barrier suggests that the Co-BNNS is a viable catalyst for CO oxidation. Based on electronic structure analysis, the catalytic capacity of Co-BNNS is attributed to the strong mixing between the cobalt 3d orbitals and oxygen 2p orbitals, which activates the adsorbed molecular or atomic oxygen.
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Cited by
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Metadata
- Authors
- Lin, S., Ye, X., Johnson, R. S., & Guo, H.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-08-08
- Volume
- 117
- Issue
- 33
- Pages
- 17319-17326
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2318521787
- Cited by
- 346
- References
- 34
- FWCI
- 6.81
- Type
- journal article
- Language
- en
- Open access
- closed
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